D112-0020 Screening compound: 2-[({5-[(4-fluorophenyl)methyl]-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}methyl)sulfanyl]-N-(3-methoxyphenyl)acetamide

D112-0020 Screening compound: 2-[({5-[(4-fluorophenyl)methyl]-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}methyl)sulfanyl]-N-(3-methoxyphenyl)acetamide
D112-0020 Screening compound: 2-[({5-[(4-fluorophenyl)methyl]-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}methyl)sulfanyl]-N-(3-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D112-0020
2-[({5-[(4-fluorophenyl)methyl]-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}methyl)sulfanyl]-N-(3-methoxyphenyl)acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D112-0020

Molecular Formula

C21H19FN6O3S (C21 H19 FN6 O3 S)

Compound Name

2-[({5-[(4-fluorophenyl)methyl]-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}methyl)sulfanyl]-N-(3-methoxyphenyl)acetamide

IUPAC name

2-[({5-[(4-fluorophenyl)methyl]-7-hydroxy-3H-[123]triazolo[45-d]pyrimidin-3-yl}methyl)sulfanyl]-N-(3-methoxyphenyl)acetamide

SMILES

COc1cccc(NC(CSCn(c2nc(Cc(cc3)ccc3F)n3)nnc2c3O)=O)c1

InChI

InChI=1S/C21H19FN6O3S/c1-31-16-4-2-3-15(10-16)23-18(29)11-32-12-28-20-19(26-27-28)21(30)25-17(24-20)9-13-5-7-14(22)8-6-13/h2-8,10H,9,11-12H2,1H3,(H,23,29)(H,24,25,30)

InChI Key

JKGAANSAPMWRNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811874

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.890

Distribution Coefficient, logD

1.547

Water Solubility, LogSw

-3.36

Polar Surface Area

92.366

Acid Dissociation Constant (pKa)

6.08

Base Dissociation Constant (pKb)

-0.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

D112-0020 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

PI3K-Targeted Library (17255 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D112-0020 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D112-0020?
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What is the minimum amount of D112-0020 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D112-0020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D112-0020
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of D112-0020 available by request